methyl 3-methyl-10-oxa-3,20-diazapentacyclo[11.7.0.02,7.06,12.014,19]icosa-1(13),14,16,18-tetraene-12-carboxylate

C20H24N2O3 — CID 162991556

IUPACmethyl 3-methyl-10-oxa-3,20-diazapentacyclo[11.7.0.02,7.06,12.014,19]icosa-1(13),14,16,18-tetraene-12-carboxylate
SMILESCOC(=O)C12COCCC3C(c4[nH]c5ccccc5c41)N(C)CCC32
InChIInChI=1S/C20H24N2O3/c1-22-9-7-14-12-8-10-25-11-20(14,19(23)24-2)16-13-5-3-4-6-15(13)21-17(16)18(12)22/h3-6,12,14,18,21H,7-11H2,1-2H3
InChIKeyRDAXOFQRWZHPON-UHFFFAOYSA-N
MW340.42 g/mol
LogP2.62
Rot. Bonds1

About methyl 3-methyl-10-oxa-3,20-diazapentacyclo[11.7.0.02,7.06,12.014,19]icosa-1(13),14,16,18-tetraene-12-carboxylate

methyl 3-methyl-10-oxa-3,20-diazapentacyclo[11.7.0.02,7.06,12.014,19]icosa-1(13),14,16,18-tetraene-12-carboxylate (PubChem CID 162991556) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is methyl 3-methyl-10-oxa-3,20-diazapentacyclo[11.7.0.02,7.06,12.014,19]icosa-1(13),14,16,18-tetraene-12-carboxylate.

Molecular Properties

Compound Namemethyl 3-methyl-10-oxa-3,20-diazapentacyclo[11.7.0.02,7.06,12.014,19]icosa-1(13),14,16,18-tetraene-12-carboxylate
PubChem CID162991556
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Namemethyl 3-methyl-10-oxa-3,20-diazapentacyclo[11.7.0.02,7.06,12.014,19]icosa-1(13),14,16,18-tetraene-12-carboxylate
SMILESCOC(=O)C12COCCC3C(c4[nH]c5ccccc5c41)N(C)CCC32
InChIInChI=1S/C20H24N2O3/c1-22-9-7-14-12-8-10-25-11-20(14,19(23)24-2)16-13-5-3-4-6-15(13)21-17(16)18(12)22/h3-6,12,14,18,21H,7-11H2,1-2H3
InChIKeyRDAXOFQRWZHPON-UHFFFAOYSA-N
XLogP2.62
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3-methyl-10-oxa-3,20-diazapentacyclo[11.7.0.02,7.06,12.014,19]icosa-1(13),14,16,18-tetraene-12-carboxylate with MolForge

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Related Compounds

methyl 10-oxa-3,14-diazapentacyclo[11.7.0.02,7.06,12.015,20]icosa-1(13),15,17,19-tetraene-12-carboxylate
CID 75070290
methyl (2R,6S,7S,12S)-3-methyl-3-oxido-10-oxa-14-aza-3-azoniapentacyclo[11.7.0.02,7.06,12.015,20]icosa-1(13),15,17,19-tetraene-12-carboxylate
CID 163186824
methyl (2R,6S,7S,12S)-3-[[2-[(2S)-2-[(4S)-3-ethylidenepiperidin-4-yl]-3-hydroxy-1-methoxy-1-oxopropan-2-yl]-1H-indol-3-yl]methyl]-10-oxa-3,14-diazapentacyclo[11.7.0.02,7.06,12.015,20]icosa-1(13),15,17,19-tetraene-12-carboxylate
CID 163035782
methyl (2R,3R,9R,10R,13R)-10-hydroxy-11-oxa-6,15-diazahexacyclo[12.7.0.02,6.03,10.09,13.016,21]henicosa-1(14),16,18,20-tetraene-13-carboxylate
CID 177410593
methyl 3-[(2-methyl-1H-indol-3-yl)methyl]oxetane-3-carboxylate
CID 116930240
methyl 19-oxo-10,16-diazapentacyclo[11.5.1.02,16.03,11.04,9]nonadeca-3(11),4,6,8-tetraene-12-carboxylate
CID 74348300
methyl (1R,16S,17R,18S,21S)-17,19-dimethyl-18-pyrrolidin-1-yl-3,13-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4,6,8,19-pentaene-17-carboxylate
CID 57343444
methyl 2-[3-(2-methyl-1H-indol-3-yl)oxetan-3-yl]acetate
CID 116873455
1-cyclobutyl-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 141010489
2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylic acid
CID 83756423
methyl 18-hydroxy-3,11,12,14,15,16,17,18,19,21-decahydro-1H-yohimban-20-carboxylate
CID 5315405
methyl 15-ethenyl-16-oxa-3,12-diazapentacyclo[10.5.2.02,10.04,9.015,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
CID 163068172

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-10-oxa-3,20-diazapentacyclo[11.7.0.02,7.06,12.014,19]icosa-1(13),14,16,18-tetraene-12-carboxylate?
The IUPAC name of methyl 3-methyl-10-oxa-3,20-diazapentacyclo[11.7.0.02,7.06,12.014,19]icosa-1(13),14,16,18-tetraene-12-carboxylate (CID 162991556) is methyl 3-methyl-10-oxa-3,20-diazapentacyclo[11.7.0.02,7.06,12.014,19]icosa-1(13),14,16,18-tetraene-12-carboxylate.
What is the SMILES notation for methyl 3-methyl-10-oxa-3,20-diazapentacyclo[11.7.0.02,7.06,12.014,19]icosa-1(13),14,16,18-tetraene-12-carboxylate?
The canonical SMILES for methyl 3-methyl-10-oxa-3,20-diazapentacyclo[11.7.0.02,7.06,12.014,19]icosa-1(13),14,16,18-tetraene-12-carboxylate is COC(=O)C12COCCC3C(c4[nH]c5ccccc5c41)N(C)CCC32.
What is the InChIKey of methyl 3-methyl-10-oxa-3,20-diazapentacyclo[11.7.0.02,7.06,12.014,19]icosa-1(13),14,16,18-tetraene-12-carboxylate?
The InChIKey is RDAXOFQRWZHPON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3/c1-22-9-7-14-12-8-10-25-11-20(14,19(23)24-2)16-13-5-3-4-6-15(13)21-17(16)18(12)22/h3-6,12,14,18,21H,7-11H2,1-2H3.
What are the key properties of methyl 3-methyl-10-oxa-3,20-diazapentacyclo[11.7.0.02,7.06,12.014,19]icosa-1(13),14,16,18-tetraene-12-carboxylate?
methyl 3-methyl-10-oxa-3,20-diazapentacyclo[11.7.0.02,7.06,12.014,19]icosa-1(13),14,16,18-tetraene-12-carboxylate has a molecular weight of 340.42 g/mol, XLogP of 2.62, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-10-oxa-3,20-diazapentacyclo[11.7.0.02,7.06,12.014,19]icosa-1(13),14,16,18-tetraene-12-carboxylate is sourced from PubChem (CID 162991556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).